Molecular docking of fisetin as a multi-target drug in the treatment of Parkinson’s disease

  • Rajendran Malathi Department of Biochemistry, Research and Development Centre, Bharathiar University, Coimbatore - 641046, Tamil Nadu, India,
  • K Prashanthi Department of Biochemistry, Indian Academy Degree College Autonomous, Bengaluru - 560043, Karnataka, India,
  • J. Karthikeyan Department of Biochemistry, Kongunadu Arts and Science College Autonomous, Coimbatore, Tamil Nadu, India

Abstract

Fisetin is found in various fruits and vegetables. It is reported to have neurotropic, anti-inflammatory, anti-carcinogenic and also other health benefits. Fisetin has been proved to have neuroprotective effect against Parkinson’s disease (PD).  Elucidation of the molecular interaction of fisetin with various anti-parkinsonian drug targets leads to better understanding mode of action of the drug. The present study is aimed to study the molecular interaction of fisetin with molecular targets having potential role in PD. The molecular properties and drug likeness model score were first analysed for flavonoid fisetin, which was found to be 0.76. The structures of the molecular drug targets, such as MAO A (2BXR), MAO B (2BYB), COMT (2AVD) and tyrosine hydroxylase (2XSN), was extracted from RCSB-Protein Data Bank. Molecular docking was performed using AUTO DOCK-4.2. The docking scores were evaluated by analyzing the minimum binding energy for the first five runs for all the target proteins. The minimum binding energy for MAO A (2BXR), MAO B (2BYB), COMT (2AVD), tyrosine hydroxylase (2XSN) were -10.22 kcal/mol, -9.68 kcal/mol, -7.45 kcal/mol and -6.67 kcal/mol respectively. Out of the 4 potential PD drug targets, MAO A and MAO, genes responsible for oxidative deamination of dopamine, are predicted to have the least minimum binding energy and best interaction with fisetin.


Keywords: Fisetin, docking, multidrug targets, autodock, MAO A, MAO B, COMT, Tyrosine hydroxylase

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Author Biographies

Rajendran Malathi, Department of Biochemistry, Research and Development Centre, Bharathiar University, Coimbatore - 641046, Tamil Nadu, India,

Department of Biochemistry, Research and Development Centre, Bharathiar University, Coimbatore - 641046, Tamil Nadu, India,

K Prashanthi, Department of Biochemistry, Indian Academy Degree College Autonomous, Bengaluru - 560043, Karnataka, India,

Department of Biochemistry, Indian Academy Degree College Autonomous, Bengaluru - 560043, Karnataka, India,

J. Karthikeyan, Department of Biochemistry, Kongunadu Arts and Science College Autonomous, Coimbatore, Tamil Nadu, India

Department of Biochemistry, Kongunadu Arts and Science College Autonomous, Coimbatore, Tamil Nadu, India

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How to Cite
Malathi, R., Prashanthi, K., & Karthikeyan, J. (2019). Molecular docking of fisetin as a multi-target drug in the treatment of Parkinson’s disease. Journal of Drug Delivery and Therapeutics, 9(1-s), 1-4. https://doi.org/10.22270/jddt.v9i1-s.2232